LAMMPS (1 Feb 2014)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 14.5208 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733683            0   -4.6133768   -5.0196737 
     100   0.75865617    -5.760326            0   -4.6223462   0.19586079 
     200   0.75643087   -5.7572859            0   -4.6226441    0.2264124 
     300   0.74927423   -5.7463997            0   -4.6224927   0.29737713 
     400    0.7404939   -5.7329258            0   -4.6221893   0.37766836 
     500   0.73092104   -5.7182626            0   -4.6218853   0.46900587 
     600   0.72320865   -5.7064076            0   -4.6215989   0.53444677 
     700   0.71560468   -5.6946635            0   -4.6212607   0.59907258 
     800    0.7130474   -5.6905859            0    -4.621019   0.62875333 
     900   0.70683795    -5.680864            0   -4.6206112    0.6839564 
    1000   0.70454326   -5.6773491            0   -4.6205384   0.69975744 
Loop time of 8.72938 on 4 procs for 1000 steps with 256000 atoms

Pair  time (%) = 5.30046 (60.7198)
Neigh time (%) = 5.78761e-05 (0.000663004)
Comm  time (%) = 1.62433 (18.6076)
Outpt time (%) = 0.0129588 (0.14845)
Other time (%) = 1.79157 (20.5235)

Nlocal:    64000 ave 64066 max 63924 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost:    30535 ave 30559 max 30518 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

